Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.06 Å. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.83–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.